MMsINC Database Search


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MMsINC code: MMs01733626

Type: Neutral
Formula: C₁₈H₁₇N₂S+

SMILES:

S1CCn2cc([n+](c12)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H17N2S/c1-14-7-9-15(10-8-14)17-13-19-11-12-21-18(19)20(17)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8823 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -6.21767	SlogP: 4.11232	Reactive groups: 0

Topological Properties
Globularity: 0.0743068	Sterimol/B1: 3.10843	Sterimol/B2: 3.4353	Sterimol/B3: 3.87802
Sterimol/B4: 7.78031	Sterimol/L: 14.4091

Surface and Volume Properties
Accessible surface: 524.778	Positive charged surface: 343.311	Negative charged surface: 181.467	Volume: 291.25
Hydrophobic surface: 449.222	Hydrophilic surface: 75.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.